准谐近似模型计算高温高压下钼的热力学性质

Calculation of the Thermodynamic Properties of Mo at High Temperatures and Pressures Using the Quasi-harmonic Approximation

为了考虑温度的影响,人们大都采用准谐徳拜模型(the quasi-harmonic Debye model)来计算钼的高温高压下的热力学性质,然而这种模型的精度有限.采用准谐近似(the quasiharmonic approximation)模型的方法能提高研究精度,本文就采用该方法研究了钼的热力学性质,并进行了分析,结果与实验值符合的很好.

In order to considering the effect of temperature, many studies use the quasi-harmonic Debye model to calculate the thermodynamic properties of molybdenum under high temperature and pressure. However, the accuracy of this model is limited. The quasi-harmonic approximation is a good method to solute this problem. Then, the thermodynamic properties of molybdenum under high temperature and pressure are studied by this method, and the results are well consistent with the experimental values.